(3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride

C14H18ClNO4 — CID 44659997

IUPAC(3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride
SMILESCCOC(=O)c1c(C[NH+](C)C)oc2ccc(O)cc12.[Cl-]
InChIInChI=1S/C14H17NO4.ClH/c1-4-18-14(17)13-10-7-9(16)5-6-11(10)19-12(13)8-15(2)3;/h5-7,16H,4,8H2,1-3H3;1H
InChIKeyLKMCSDXABKTLJF-UHFFFAOYSA-N
MW299.75 g/mol
LogP-2.04
Rot. Bonds4

About (3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride

(3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride (PubChem CID 44659997) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is (3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride.

Molecular Properties

Compound Name(3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride
PubChem CID44659997
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name(3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride
SMILESCCOC(=O)c1c(C[NH+](C)C)oc2ccc(O)cc12.[Cl-]
InChIInChI=1S/C14H17NO4.ClH/c1-4-18-14(17)13-10-7-9(16)5-6-11(10)19-12(13)8-15(2)3;/h5-7,16H,4,8H2,1-3H3;1H
InChIKeyLKMCSDXABKTLJF-UHFFFAOYSA-N
XLogP-2.04
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 5-2.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate
CID 3262305
ethyl 5-hydroxy-2-(4-phenylmethoxyphenyl)-1-benzofuran-3-carboxylate
CID 68682648
ethyl 2-amino-7-hydroxynaphthalene-1-carboxylate
CID 67856956
ethyl 5-methoxy-2-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate chloride
CID 53313482
[2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium
CID 1418812
ethyl 5-methoxy-2-(morpholin-4-ylmethyl)-1-benzofuran-3-carboxylate;hydrochloride
CID 90484357
ethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate
CID 115072729
ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide
CID 131882913
ethyl 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate;hydrochloride
CID 2917341
sodium 5-hydroxy-3-methoxycarbonyl-1-benzofuran-2-olate
CID 23666541

Frequently Asked Questions

What is the IUPAC name of (3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride?
The IUPAC name of (3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride (CID 44659997) is (3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride.
What is the SMILES notation for (3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride?
The canonical SMILES for (3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride is CCOC(=O)c1c(C[NH+](C)C)oc2ccc(O)cc12.[Cl-].
What is the InChIKey of (3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride?
The InChIKey is LKMCSDXABKTLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4.ClH/c1-4-18-14(17)13-10-7-9(16)5-6-11(10)19-12(13)8-15(2)3;/h5-7,16H,4,8H2,1-3H3;1H.
What are the key properties of (3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride?
(3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride has a molecular weight of 299.75 g/mol, XLogP of -2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride is sourced from PubChem (CID 44659997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).